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ErAl2CrO6

Alexandria ALEX

Alex-ID: agm063097231 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ErAl2CrO6
Alex-ID
agm063097231
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.03
ų
Cell a
6.6321
Å
Cell b
6.6321
Å
Cell c
5.3554
Å
α angle
79.93
°
β angle
100.07
°
γ angle
97.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl2CrO6
Er
2.00 · 10.0%
Al
4.00 · 20.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-3.3272
eV/atom
Corrected total energy
-169.3975
eV
Raw total energy
-156.9440
eV

Electronic Structure

Indirect band gap
3.2416
eV
Direct band gap
3.2466
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9991
μB

Additional Information

Prototype ID

ABC2D6_2228_spg15

Decomposition

Er3Al3Cr2O12 Al2O3 Cr2O3

Computed at

2025-01-19 00:05:00

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063097231).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm063097231
data_agm063097231
_cell_length_a     6.63212
_cell_length_b     6.63212
_cell_length_c     5.35543
_cell_angle_alpha  79.93281
_cell_angle_beta   100.06719
_cell_angle_gamma  97.76407
_cell_volume       227.02960
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.68691 0.68691 0.75000 1.00000
  Er2 Er 0.31309 0.31309 0.25000 1.00000
  Al1 Al 0.38876 0.80764 0.21520 1.00000
  Al2 Al 0.80764 0.38876 0.28480 1.00000
  Al3 Al 0.61124 0.19236 0.78480 1.00000
  Al4 Al 0.19236 0.61124 0.71520 1.00000
  Cr1 Cr 0.08693 0.08693 0.75000 1.00000
  Cr2 Cr 0.91307 0.91307 0.25000 1.00000
  O1 O 0.20135 0.98669 0.12590 1.00000
  O2 O 0.98669 0.20135 0.37410 1.00000
  O3 O 0.79865 0.01331 0.87410 1.00000
  O4 O 0.01331 0.79865 0.62590 1.00000
  O5 O 0.63841 0.88563 0.36203 1.00000
  O6 O 0.88563 0.63841 0.13797 1.00000
  O7 O 0.36159 0.11437 0.63797 1.00000
  O8 O 0.11437 0.36159 0.86203 1.00000
  O9 O 0.31571 0.59778 0.45200 1.00000
  O10 O 0.59778 0.31571 0.04800 1.00000
  O11 O 0.68429 0.40222 0.54800 1.00000
  O12 O 0.40222 0.68429 0.95200 1.00000
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